Quantum chemical calculations reveal impact of solvent on properties and vibration modes of Bis(cyclopentadienyl)zirconium dichloride
B3LYP/6–311++G** calculations for all atoms different from Zr have been performed for bis(cyclopentadienyl)zirconium (IV) dichloride in the gas phase, aqueous and n-hexane solutions to predict structural and vibrational properties and to analyse the impact of solvent on its properties. The results s...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-06-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022425000362 |
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